IRON

Basis Set                                                                       
     Expn.       C                                                              
                                                                                
     1.921       0.016460                                                       
s    0.7000     -0.260057                                                       
     0.1139      0.648729                                                       
     0.04042     0.499444                                                       
                                                                                
    24.08        0.061396                                                       
     6.376       0.271333                                                       
d    2.037       0.449194                                                       
     0.7593      0.343495                                                       
     0.2913      0.215960                                                       
                                                                                
                                                                                
Potential                                                                       
    n         Exp.          Coef.
      d        
  5
    2        .495200        -.335382
    2       1.503900       -2.398790
    2       3.966900       -8.887219
    2      11.906700      -23.245460
    1      34.955200      -11.525059
     
      s-d         
  6
    2        .817300       53.326512
    2        .915300     -144.993484
    2       1.107100      193.693196
    2       1.316700     -101.954778
    1       2.085800       20.214622
    0       8.912400        3.224127
     
      p-d         
  6
    2        .222900         .023527
    2       1.295400       92.195760
    2       1.557600     -187.783854
    2       1.890400      121.008554
    1       4.917500       12.368421
    0       7.788900        5.203414
     
spin-orbit operator
     
      p-d         
  6
    2        .222900         .001668
    2       1.295400        4.581882
    2       1.557600       -9.844928
    2       1.890400        5.523144
    1       4.917500        -.139118
    0       7.788900         .021724
     
      d        
  5
    2        .495200        -.003449
    2       1.503900         .011266
    2       3.966900        -.009194
    2      11.906700         .016920
    1      34.955200         .070337
     
Basis Set                                                                       
     Expn.     C (n=3)    C (n=4)                                               
                                                                                
                (-4.2579)  (-0.2614)                                            
s    53.50      -0.015485   0.003527                                            
     17.72       0.072914  -0.014782                                            
      7.377     -0.432651   0.106541                                            
      2.018      0.665238  -0.203188                                            
      0.7799     0.586413  -0.297126                                            
      0.1142     0.004795   0.627001                                            
      0.04189   -0.000047   0.513742                                            
                                                                                
                 (-2.7638)                                                      
p    49.12      -0.009694                                                       
     20.50      -0.005483                                                       
      8.987     -0.070899                                                       
      3.682      0.305922                                                       
      1.522      0.581179                                                       
      0.5927     0.259143                                                       
                                                                                
                 (-0.6342)                                                      
d    41.45       0.024975                                                       
     11.54       0.135247                                                       
      3.885      0.348696                                                       
      1.324      0.471837                                                       
      0.4167     0.324858                                                       
      0.1133     0.054924                                                       
                                                                                
                                                                                
Potential                                                                       
    n         Exp.          Coef.
   d        
  4
    2      12.422400       -3.922736
    2      37.316300      -28.149562
    2     124.069100      -71.936677
    1     435.193700       -8.993194
     
      s-d         
  6
    2       3.440300      -29.522119
    2       4.060600       94.514355
    2       5.464600     -185.513013
    2       7.533300      213.257168
    1       4.662800        1.000943
    0      28.740300        3.351345
     
      p-d         
  6
    2       2.944600      -19.132892
    2       3.483400       62.185548
    2       4.661800     -118.630095
    2       6.300600      122.397478
    1      10.565400       -1.599610
    0      21.843900        5.251981
     
spin-orbit operator
     
      p-d         
  6
    2       2.944600        -.419192
    2       3.483400        1.627476
    2       4.661800       -4.032164
    2       6.300600        5.245936
    1      10.565400        -.916250
    0      21.843900         .051580
     
   d        
  4
    2      12.422400         .032419
    2      37.316300         .161523
    2     124.069100         .874003
    1     435.193700         .963903